CID 135666477

Einecs 269-375-8

Structural Information

Molecular Formula
C22H15ClN4O7S
SMILES
C1=CC=C(C=C1)NC2=C3C(=C(C=C2)S(=O)(=O)O)C=CC(=C3O)N=NC4=C(C(=CC(=C4)Cl)[N+](=O)[O-])O
InChI
InChI=1S/C22H15ClN4O7S/c23-12-10-17(21(28)18(11-12)27(30)31)26-25-16-7-6-14-19(35(32,33)34)9-8-15(20(14)22(16)29)24-13-4-2-1-3-5-13/h1-11,24,28-29H,(H,32,33,34)
InChIKey
NVQWBCKUILNKJW-UHFFFAOYSA-N
Compound name
4-anilino-6-[(5-chloro-2-hydroxy-3-nitrophenyl)diazenyl]-5-hydroxynaphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

514.035 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.04228 209.7
[M+Na]+ 537.02422 214.7
[M-H]- 513.02772 218.9
[M+NH4]+ 532.06882 214.7
[M+K]+ 552.99816 205.6
[M+H-H2O]+ 497.03226 204.8
[M+HCOO]- 559.03320 224.0
[M+CH3COO]- 573.04885 238.0
[M+Na-2H]- 535.00967 218.8
[M]+ 514.03445 213.4
[M]- 514.03555 213.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.